N-cyclopropyl-4-methyl-3-[2-oxo-3-[[(S)-phenyl(piperidin-4-yl)methyl]amino]pyrazin-1-yl]benzamide;2,2,2-trifluoroacetic acid

C29H32F3N5O4 — CID 66688829

About N-cyclopropyl-4-methyl-3-[2-oxo-3-[[(S)-phenyl(piperidin-4-yl)methyl]amino]pyrazin-1-yl]benzamide;2,2,2-trifluoroacetic acid

N-cyclopropyl-4-methyl-3-[2-oxo-3-[[(S)-phenyl(piperidin-4-yl)methyl]amino]pyrazin-1-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 66688829) has the molecular formula C29H32F3N5O4 and a molecular weight of 571.60 g/mol. Its IUPAC name is N-cyclopropyl-4-methyl-3-[2-oxo-3-[[(S)-phenyl(piperidin-4-yl)methyl]amino]pyrazin-1-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-cyclopropyl-4-methyl-3-[2-oxo-3-[[(S)-phenyl(piperidin-4-yl)methyl]amino]pyrazin-1-yl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 66688829
• Molecular Formula: C29H32F3N5O4
• Molecular Weight: 571.60 g/mol
• Exact Mass: 571.24
• IUPAC Name: N-cyclopropyl-4-methyl-3-[2-oxo-3-[[(S)-phenyl(piperidin-4-yl)methyl]amino]pyrazin-1-yl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N[C@H](c2ccccc2)C2CCNCC2)c1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H31N5O2.C2HF3O2/c1-18-7-8-21(26(33)30-22-9-10-22)17-23(18)32-16-15-29-25(27(32)34)31-24(19-5-3-2-4-6-19)20-11-13-28-14-12-20;3-2(4,5)1(6)7/h2-8,15-17,20,22,24,28H,9-14H2,1H3,(H,29,31)(H,30,33);(H,6,7)/t24-;/m1./s1
• InChIKey: MIERANJMYCUWEB-GJFSDDNBSA-N
• XLogP: 4.22
• TPSA: 125.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.60
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-methyl-3-[2-oxo-3-[[(S)-phenyl(piperidin-4-yl)methyl]amino]pyrazin-1-yl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-cyclopropyl-4-methyl-3-[2-oxo-3-[[(S)-phenyl(piperidin-4-yl)methyl]amino]pyrazin-1-yl]benzamide;2,2,2-trifluoroacetic acid (CID 66688829) is N-cyclopropyl-4-methyl-3-[2-oxo-3-[[(S)-phenyl(piperidin-4-yl)methyl]amino]pyrazin-1-yl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-cyclopropyl-4-methyl-3-[2-oxo-3-[[(S)-phenyl(piperidin-4-yl)methyl]amino]pyrazin-1-yl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-cyclopropyl-4-methyl-3-[2-oxo-3-[[(S)-phenyl(piperidin-4-yl)methyl]amino]pyrazin-1-yl]benzamide;2,2,2-trifluoroacetic acid is Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N[C@H](c2ccccc2)C2CCNCC2)c1=O.O=C(O)C(F)(F)F.

What is the InChIKey of N-cyclopropyl-4-methyl-3-[2-oxo-3-[[(S)-phenyl(piperidin-4-yl)methyl]amino]pyrazin-1-yl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is MIERANJMYCUWEB-GJFSDDNBSA-N. The full InChI is InChI=1S/C27H31N5O2.C2HF3O2/c1-18-7-8-21(26(33)30-22-9-10-22)17-23(18)32-16-15-29-25(27(32)34)31-24(19-5-3-2-4-6-19)20-11-13-28-14-12-20;3-2(4,5)1(6)7/h2-8,15-17,20,22,24,28H,9-14H2,1H3,(H,29,31)(H,30,33);(H,6,7)/t24-;/m1./s1.

What are the key properties of N-cyclopropyl-4-methyl-3-[2-oxo-3-[[(S)-phenyl(piperidin-4-yl)methyl]amino]pyrazin-1-yl]benzamide;2,2,2-trifluoroacetic acid?

N-cyclopropyl-4-methyl-3-[2-oxo-3-[[(S)-phenyl(piperidin-4-yl)methyl]amino]pyrazin-1-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 571.60 g/mol, XLogP of 4.22, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-methyl-3-[2-oxo-3-[[(S)-phenyl(piperidin-4-yl)methyl]amino]pyrazin-1-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66688829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).